2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene

C19H12Br2 — CID 102052845

IUPAC2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene
SMILESC#CCC1(CC#C)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C19H12Br2/c1-3-9-19(10-4-2)17-11-13(20)5-7-15(17)16-8-6-14(21)12-18(16)19/h1-2,5-8,11-12H,9-10H2
InChIKeyPVNDGNZFESEFAM-UHFFFAOYSA-N
MW400.11 g/mol
LogP5.52
Rot. Bonds2

About 2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene

2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene (PubChem CID 102052845) has the molecular formula C19H12Br2 and a molecular weight of 400.11 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene
PubChem CID102052845
Molecular FormulaC19H12Br2
Molecular Weight400.11 g/mol
Exact Mass397.93
IUPAC Name2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene
SMILESC#CCC1(CC#C)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C19H12Br2/c1-3-9-19(10-4-2)17-11-13(20)5-7-15(17)16-8-6-14(21)12-18(16)19/h1-2,5-8,11-12H,9-10H2
InChIKeyPVNDGNZFESEFAM-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.11
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene?
The IUPAC name of 2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene (CID 102052845) is 2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene.
What is the SMILES notation for 2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene?
The canonical SMILES for 2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene is C#CCC1(CC#C)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene?
The InChIKey is PVNDGNZFESEFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2/c1-3-9-19(10-4-2)17-11-13(20)5-7-15(17)16-8-6-14(21)12-18(16)19/h1-2,5-8,11-12H,9-10H2.
What are the key properties of 2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene?
2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene has a molecular weight of 400.11 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene is sourced from PubChem (CID 102052845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).